# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Nov  4 10:27:26 2020
#
#   Inital geometry file: a 207 line input string
#   Ligand name: S-{(9R,13S,15S)-17-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} ethanethioate (non-preferred name)
#   CSD Mogul values: True
#   Random seed: 3628800
#   SMILES string: CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
ACO        ACO 'S-{(9R,13S,15S)-17-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} ethanethioate (non-preferred name)' ligand 85 51 .
2020-11-04 2020-11-04
;
CIF prepared directly in eLBOW
;
#
data_comp_ACO
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
ACO         N1A    N   N      0    .       4.8800    1.1080  -10.6500
ACO         C2A    C   CR16   0    .       3.8650    1.9490  -10.5870
ACO         N3A    N   N      0    .       2.9060    1.8340   -9.6920
ACO         C4A    C   CR56   0    .       2.9220    0.8440   -8.8060
ACO         C5A    C   CR56   0    .       3.9850   -0.0740   -8.8280
ACO         C6A    C   CR6    0    .       4.9840    0.0900   -9.8020
ACO         N6A    N   NH2    0    .       6.0520   -0.7860   -9.8760
ACO         N7A    N   N      0    .       3.7650   -0.9630   -7.8300
ACO         C8A    C   CR15   0    .       2.6640   -0.6530   -7.2080
ACO         N9A    N   NR5    0    .       2.1090    0.4570   -7.7710
ACO         C1B    C   CH1    0    .       0.8670    1.1130   -7.3520
ACO         C2B    C   CH1    0    .      -0.3590    0.4460   -8.0250
ACO         O2B    O   OH1    0    .      -0.6070    1.0170   -9.3120
ACO         C3B    C   CH1    0    .      -1.5020    0.7960   -7.0360
ACO         O3B    O   O2     0    .      -2.2290    1.9370   -7.4960
ACO         P3B    P   P      0    .      -3.7620    1.4740   -7.6650
ACO         O7A    O   O      0    .      -4.2840    1.0090   -6.3610
ACO         O8A    O   OP    -1    .      -4.6440    2.7170   -8.1840
ACO         O9A    O   OP    -1    .      -3.8450    0.2740   -8.7360
ACO         C4B    C   CH1    0    .      -0.7710    1.1100   -5.7160
ACO         O4B    O   O2     0    .       0.6330    0.9050   -5.9430
ACO         C5B    C   CH2    0    .      -1.2620    0.1710   -4.6130
ACO         O5B    O   O2     0    .      -0.5740    0.4640   -3.3960
ACO         P1A    P   P      0    .      -1.1380   -0.5550   -2.2850
ACO         O1A    O   O      0    .      -0.8750   -1.9470   -2.7140
ACO         O2A    O   OP    -1    .      -2.7240   -0.3370   -2.1120
ACO         O3A    O   O2     0    .      -0.4010   -0.2790   -0.8800
ACO         P2A    P   P      0    .      -1.0100   -1.3290    0.1780
ACO         O4A    O   O      0    .      -2.4700   -1.1160    0.2990
ACO         O5A    O   OP    -1    .      -0.7270   -2.8300   -0.3300
ACO         O6A    O   O2     0    .      -0.3150   -1.1080    1.6130
ACO         CBP    C   CT     0    .      -0.2730   -1.9070    3.8930
ACO         CCP    C   CH2    0    .      -0.8940   -2.0630    2.5040
ACO         CDP    C   CH3    0    .      -0.5420   -0.4940    4.4160
ACO         CEP    C   CH3    0    .       1.2360   -2.1400    3.8070
ACO         CAP    C   CH1    0    .      -0.8930   -2.9290    4.8470
ACO         OAP    O   OH1    0    .      -0.7440   -4.2420    4.3020
ACO         C9P    C   C      0    .      -0.1970   -2.8580    6.1820
ACO         O9P    O   O      0    .       0.5790   -3.7300    6.5080
ACO         N8P    N   NH1    0    .      -0.4380   -1.8250    7.0130
ACO         C7P    C   CH2    0    .       0.2520   -1.7450    8.3020
ACO         C6P    C   CH2    0    .      -0.1970   -0.4860    9.0460
ACO         C5P    C   C      0    .       0.5130   -0.4040   10.3720
ACO         O5P    O   O      0    .       1.3020   -1.2680   10.6910
ACO         N4P    N   NH1    0    .       0.2720    0.6280   11.2030
ACO         C3P    C   CH2    0    .       0.9630    0.7080   12.4920
ACO         C2P    C   CH2    0    .       0.5130    1.9680   13.2350
ACO         S1P    S   S2     0    .       1.3670    2.0660   14.8280
ACO         C      C   C      0    .       0.7000    3.5220   15.4340
ACO         O      O   O      0    .      -0.1110    4.1370   14.7750
ACO         CH3    C   CH3    0    .       1.1220    4.0390   16.7850
ACO         H2A    H   HCR6   0    .       3.8190    2.7630  -11.2960
ACO        H61A    H   HNH2   0    .       6.7360   -0.6620  -10.5530
ACO        H62A    H   HNH2   0    .       6.1170   -1.5250   -9.2510
ACO         H8A    H   HCR5   0    .       2.2510   -1.1950   -6.3710
ACO         H1B    H   HCH1   0    .       0.9000    2.1770   -7.5830
ACO         H2B    H   HCH1   0    .      -0.2240   -0.6320   -8.0990
ACO        HO2A    H   HOH1   0    .       0.1770    0.8440   -9.8500
ACO         H3B    H   HCH1   0    .      -2.1700   -0.0540   -6.9080
ACO         H4B    H   HCH1   0    .      -0.9520    2.1460   -5.4290
ACO        H51A    H   HCH2   0    .      -1.0670   -0.8610   -4.9010
ACO        H52A    H   HCH2   0    .      -2.3340    0.3100   -4.4680
ACO        H121    H   HCH2   0    .      -0.7020   -3.0700    2.1320
ACO        H122    H   HCH2   0    .      -1.9690   -1.8970    2.5650
ACO        H131    H   HCH3   0    .      -1.6090   -0.3720    4.6020
ACO        H132    H   HCH3   0    .       0.0080   -0.3380    5.3430
ACO        H133    H   HCH3   0    .      -0.2170    0.2350    3.6740
ACO        H141    H   HCH3   0    .       1.4270   -3.1460    3.4350
ACO        H142    H   HCH3   0    .       1.6770   -1.4110    3.1270
ACO        H143    H   HCH3   0    .       1.6780   -2.0280    4.7970
ACO         H10    H   HCH1   0    .      -1.9530   -2.7090    4.9780
ACO         HO1    H   HOH1   0    .       0.2050   -4.3960    4.2020
ACO         HN8    H   HNH1   0    .      -1.0700   -1.1340    6.7580
ACO         H71    H   HCH2   0    .       1.3280   -1.7030    8.1350
ACO         H72    H   HCH2   0    .       0.0110   -2.6250    8.8990
ACO         H61    H   HCH2   0    .      -1.2740   -0.5280    9.2120
ACO         H62    H   HCH2   0    .       0.0430    0.3930    8.4490
ACO         HN4    H   HNH1   0    .      -0.3580    1.3190   10.9470
ACO         H31    H   HCH2   0    .       2.0400    0.7500   12.3250
ACO         H32    H   HCH2   0    .       0.7220   -0.1710   13.0890
ACO         H21    H   HCH2   0    .      -0.5620    1.9260   13.4020
ACO         H22    H   HCH2   0    .       0.7540    2.8470   12.6380
ACO        HH31    H   HCH3   0    .       0.5950    4.9690   16.9980
ACO        HH32    H   HCH3   0    .       0.8790    3.3000   17.5490
ACO        HH33    H   HCH3   0    .       2.1960    4.2210   16.7850
#
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
ACO   N1A     C2A   aromatic      1.334 0.020     1.334
ACO   N1A     C6A   aromatic      1.350 0.011     1.350
ACO   C2A     N3A   aromatic      1.334 0.010     1.334
ACO   C2A     H2A   single        0.930 0.011     1.080
ACO   N3A     C4A   aromatic      1.338 0.011     1.338
ACO   C4A     C5A   aromatic      1.388 0.012     1.388
ACO   C4A     N9A   aromatic      1.374 0.011     1.374
ACO   C5A     C6A   aromatic      1.409 0.010     1.409
ACO   C5A     N7A   aromatic      1.387 0.010     1.387
ACO   C6A     N6A   single        1.337 0.010     1.337
ACO   N6A    H61A   single        0.860 0.014     1.020
ACO   N6A    H62A   single        0.860 0.014     1.020
ACO   N7A     C8A   aromatic      1.310 0.014     1.310
ACO   C8A     N9A   aromatic      1.370 0.010     1.370
ACO   C8A     H8A   single        0.930 0.010     1.080
ACO   N9A     C1B   single        1.459 0.010     1.459
ACO   C1B     C2B   single        1.531 0.012     1.531
ACO   C1B     O4B   single        1.416 0.014     1.416
ACO   C1B     H1B   single        0.970 0.011     1.090
ACO   C2B     O2B   single        1.423 0.011     1.423
ACO   C2B     C3B   single        1.527 0.012     1.527
ACO   C2B     H2B   single        0.970 0.012     1.090
ACO   O2B    HO2A   single        0.850 0.012     0.980
ACO   C3B     O3B   single        1.444 0.012     1.444
ACO   C3B     C4B   single        1.527 0.010     1.527
ACO   C3B     H3B   single        0.970 0.015     1.090
ACO   O3B     P3B   single        1.572 0.015     1.572
ACO   P3B     O7A   deloc         1.491 0.020     1.491
ACO   P3B     O8A   deloc         1.533 0.032     1.533
ACO   P3B     O9A   deloc         1.533 0.028     1.533
ACO   C4B     O4B   single        1.444 0.028     1.444
ACO   C4B     C5B   single        1.508 0.011     1.508
ACO   C4B     H4B   single        0.970 0.011     1.090
ACO   C5B     O5B   single        1.443 0.011     1.443
ACO   C5B    H51A   single        0.970 0.015     1.090
ACO   C5B    H52A   single        0.970 0.015     1.090
ACO   O5B     P1A   single        1.579 0.015     1.579
ACO   P1A     O1A   deloc         1.477 0.010     1.477
ACO   P1A     O2A   deloc         1.529 0.022     1.529
ACO   P1A     O3A   single        1.592 0.030     1.592
ACO   O3A     P2A   single        1.592 0.011     1.592
ACO   P2A     O4A   deloc         1.477 0.011     1.477
ACO   P2A     O5A   deloc         1.529 0.022     1.529
ACO   P2A     O6A   single        1.579 0.030     1.579
ACO   O6A     CCP   single        1.436 0.010     1.436
ACO   CBP     CCP   single        1.525 0.014     1.525
ACO   CBP     CDP   single        1.533 0.010     1.533
ACO   CBP     CEP   single        1.533 0.013     1.533
ACO   CBP     CAP   single        1.550 0.013     1.550
ACO   CCP    H121   single        0.970 0.010     1.090
ACO   CCP    H122   single        0.970 0.010     1.090
ACO   CDP    H131   single        0.970 0.010     1.090
ACO   CDP    H132   single        0.970 0.010     1.090
ACO   CDP    H133   single        0.970 0.010     1.090
ACO   CEP    H141   single        0.970 0.010     1.090
ACO   CEP    H142   single        0.970 0.010     1.090
ACO   CEP    H143   single        0.970 0.010     1.090
ACO   CAP     OAP   single        1.418 0.010     1.418
ACO   CAP     C9P   single        1.522 0.015     1.522
ACO   CAP     H10   single        0.970 0.010     1.090
ACO   OAP     HO1   single        0.850 0.010     0.980
ACO   C9P     O9P   double        1.227 0.010     1.227
ACO   C9P     N8P   single        1.333 0.013     1.333
ACO   N8P     C7P   single        1.456 0.012     1.456
ACO   N8P     HN8   single        0.860 0.011     1.020
ACO   C7P     C6P   single        1.515 0.011     1.515
ACO   C7P     H71   single        0.970 0.021     1.090
ACO   C7P     H72   single        0.970 0.021     1.090
ACO   C6P     C5P   single        1.509 0.021     1.509
ACO   C6P     H61   single        0.970 0.012     1.090
ACO   C6P     H62   single        0.970 0.012     1.090
ACO   C5P     O5P   double        1.228 0.012     1.228
ACO   C5P     N4P   single        1.331 0.012     1.331
ACO   N4P     C3P   single        1.456 0.011     1.456
ACO   N4P     HN4   single        0.860 0.011     1.020
ACO   C3P     C2P   single        1.517 0.011     1.517
ACO   C3P     H31   single        0.970 0.010     1.090
ACO   C3P     H32   single        0.970 0.010     1.090
ACO   C2P     S1P   single        1.818 0.010     1.818
ACO   C2P     H21   single        0.970 0.019     1.090
ACO   C2P     H22   single        0.970 0.019     1.090
ACO   S1P     C     single        1.767 0.019     1.767
ACO   C       O     double        1.200 0.013     1.200
ACO   C       CH3   single        1.500 0.010     1.500
ACO   CH3    HH31   single        0.970 0.010     1.090
ACO   CH3    HH32   single        0.970 0.010     1.090
ACO   CH3    HH33   single        0.970 0.010     1.090
#
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
ACO   C6A     N1A     C2A         118.58 1.047
ACO   H2A     C2A     N3A         115.66 3.000
ACO   H2A     C2A     N1A         115.66 3.000
ACO   N3A     C2A     N1A         128.69 1.000
ACO   C4A     N3A     C2A         112.03 2.344
ACO   N9A     C4A     C5A         105.76 1.000
ACO   N9A     C4A     N3A         127.04 1.148
ACO   C5A     C4A     N3A         126.80 1.000
ACO   N7A     C5A     C6A         132.07 1.184
ACO   N7A     C5A     C4A         110.69 1.000
ACO   C6A     C5A     C4A         116.99 1.000
ACO   N6A     C6A     C5A         123.59 1.076
ACO   N6A     C6A     N1A         118.11 1.227
ACO   C5A     C6A     N1A         117.60 1.000
ACO  H62A     N6A    H61A         119.98 3.000
ACO  H62A     N6A     C6A         119.98 3.000
ACO  H61A     N6A     C6A         120.04 3.000
ACO   C8A     N7A     C5A         103.68 1.000
ACO   H8A     C8A     N9A         122.96 3.000
ACO   H8A     C8A     N7A         122.96 3.000
ACO   N9A     C8A     N7A         114.08 1.000
ACO   C1B     N9A     C8A         126.78 1.942
ACO   C1B     N9A     C4A         126.88 1.798
ACO   C8A     N9A     C4A         105.72 1.000
ACO   H1B     C1B     O4B         126.74 3.000
ACO   H1B     C1B     C2B         126.74 3.000
ACO   O4B     C1B     C2B         106.53 1.175
ACO   H1B     C1B     N9A         126.74 3.000
ACO   O4B     C1B     N9A         108.36 1.260
ACO   C2B     C1B     N9A         114.08 1.531
ACO   H2B     C2B     C3B         124.52 3.000
ACO   H2B     C2B     O2B         124.52 3.000
ACO   C3B     C2B     O2B         110.96 2.888
ACO   H2B     C2B     C1B         124.52 3.000
ACO   C3B     C2B     C1B         100.55 1.117
ACO   O2B     C2B     C1B         110.58 2.794
ACO  HO2A     O2B     C2B         106.79 3.000
ACO   H3B     C3B     C4B         125.25 3.000
ACO   H3B     C3B     O3B         125.25 3.000
ACO   C4B     C3B     O3B         109.50 1.711
ACO   H3B     C3B     C2B         125.25 3.000
ACO   C4B     C3B     C2B         103.03 1.280
ACO   O3B     C3B     C2B         109.83 2.877
ACO   P3B     O3B     C3B         121.12 1.000
ACO   O9A     P3B     O8A         108.70 2.785
ACO   O9A     P3B     O7A         113.32 2.534
ACO   O8A     P3B     O7A         113.32 2.534
ACO   O9A     P3B     O3B         107.65 1.940
ACO   O8A     P3B     O3B         107.65 1.940
ACO   O7A     P3B     O3B         107.97 1.000
ACO   H4B     C4B     C5B         125.23 3.000
ACO   H4B     C4B     O4B         125.23 3.000
ACO   C5B     C4B     O4B         109.53 1.437
ACO   H4B     C4B     C3B         125.23 3.000
ACO   C5B     C4B     C3B         114.98 2.006
ACO   O4B     C4B     C3B         104.61 1.570
ACO   C4B     O4B     C1B         109.40 1.607
ACO  H52A     C5B    H51A         109.39 3.000
ACO  H52A     C5B     O5B         109.51 3.000
ACO  H51A     C5B     O5B         109.48 3.000
ACO  H52A     C5B     C4B         109.46 3.000
ACO  H51A     C5B     C4B         109.49 3.000
ACO   O5B     C5B     C4B         108.83 2.328
ACO   P1A     O5B     C5B         121.27 1.000
ACO   O3A     P1A     O2A         106.94 1.880
ACO   O3A     P1A     O1A         111.24 2.719
ACO   O2A     P1A     O1A         114.42 3.527
ACO   O3A     P1A     O5B         102.67 2.380
ACO   O2A     P1A     O5B         108.07 2.651
ACO   O1A     P1A     O5B         110.65 3.490
ACO   P2A     O3A     P1A         136.83 1.000
ACO   O6A     P2A     O5A         108.07 2.651
ACO   O6A     P2A     O4A         110.65 3.490
ACO   O5A     P2A     O4A         114.42 3.527
ACO   O6A     P2A     O3A         102.67 2.380
ACO   O5A     P2A     O3A         106.94 1.880
ACO   O4A     P2A     O3A         111.24 2.719
ACO   CCP     O6A     P2A         106.81 3.000
ACO   CAP     CBP     CEP         108.75 1.652
ACO   CAP     CBP     CDP         108.75 1.652
ACO   CEP     CBP     CDP         109.05 1.521
ACO   CAP     CBP     CCP         109.50 3.000
ACO   CEP     CBP     CCP         108.47 1.288
ACO   CDP     CBP     CCP         108.47 1.288
ACO  H122     CCP    H121         109.48 3.000
ACO  H122     CCP     CBP         109.53 3.000
ACO  H121     CCP     CBP         109.42 3.000
ACO  H122     CCP     O6A         109.45 3.000
ACO  H121     CCP     O6A         109.46 3.000
ACO   CBP     CCP     O6A         109.49 3.000
ACO  H133     CDP    H132         109.46 3.000
ACO  H133     CDP    H131         109.47 3.000
ACO  H132     CDP    H131         109.46 3.000
ACO  H133     CDP     CBP         109.42 3.000
ACO  H132     CDP     CBP         109.53 3.000
ACO  H131     CDP     CBP         109.49 3.000
ACO  H143     CEP    H142         109.50 3.000
ACO  H143     CEP    H141         109.51 3.000
ACO  H142     CEP    H141         109.49 3.000
ACO  H143     CEP     CBP         109.48 3.000
ACO  H142     CEP     CBP         109.41 3.000
ACO  H141     CEP     CBP         109.44 3.000
ACO   H10     CAP     C9P         124.86 3.000
ACO   H10     CAP     OAP         124.86 3.000
ACO   C9P     CAP     OAP         110.28 1.000
ACO   H10     CAP     CBP         124.86 3.000
ACO   C9P     CAP     CBP         114.53 1.000
ACO   OAP     CAP     CBP         110.95 2.160
ACO   HO1     OAP     CAP         106.75 3.000
ACO   N8P     C9P     O9P         123.12 1.363
ACO   N8P     C9P     CAP         117.51 1.000
ACO   O9P     C9P     CAP         120.56 2.162
ACO   HN8     N8P     C7P         118.73 3.000
ACO   HN8     N8P     C9P         118.73 3.000
ACO   C7P     N8P     C9P         122.54 1.285
ACO   H72     C7P     H71         109.47 3.000
ACO   H72     C7P     C6P         109.45 3.000
ACO   H71     C7P     C6P         109.43 3.000
ACO   H72     C7P     N8P         109.50 3.000
ACO   H71     C7P     N8P         109.42 3.000
ACO   C6P     C7P     N8P         111.96 1.263
ACO   H62     C6P     H61         109.40 3.000
ACO   H62     C6P     C5P         109.55 3.000
ACO   H61     C6P     C5P         109.49 3.000
ACO   H62     C6P     C7P         109.44 3.000
ACO   H61     C6P     C7P         109.40 3.000
ACO   C5P     C6P     C7P         112.11 1.317
ACO   N4P     C5P     O5P         123.18 1.181
ACO   N4P     C5P     C6P         116.41 1.480
ACO   O5P     C5P     C6P         121.95 1.424
ACO   HN4     N4P     C3P         118.61 3.000
ACO   HN4     N4P     C5P         118.61 3.000
ACO   C3P     N4P     C5P         122.78 1.386
ACO   H32     C3P     H31         109.47 3.000
ACO   H32     C3P     C2P         109.46 3.000
ACO   H31     C3P     C2P         109.45 3.000
ACO   H32     C3P     N4P         109.50 3.000
ACO   H31     C3P     N4P         109.46 3.000
ACO   C2P     C3P     N4P         112.20 1.972
ACO   H22     C2P     H21         109.49 3.000
ACO   H22     C2P     S1P         109.52 3.000
ACO   H21     C2P     S1P         109.45 3.000
ACO   H22     C2P     C3P         109.46 3.000
ACO   H21     C2P     C3P         109.45 3.000
ACO   S1P     C2P     C3P         109.46 3.000
ACO   C       S1P     C2P         101.25 1.000
ACO   CH3     C       O           124.30 1.000
ACO   CH3     C       S1P         112.98 1.000
ACO   O       C       S1P         123.01 1.084
ACO  HH33     CH3    HH32         109.45 3.000
ACO  HH33     CH3    HH31         109.52 3.000
ACO  HH32     CH3    HH31         109.49 3.000
ACO  HH33     CH3     C           109.48 3.000
ACO  HH32     CH3     C           109.47 3.000
ACO  HH31     CH3     C           109.42 3.000
#
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
ACO CONST_01       C4A     N3A     C2A     N1A          -0.32   0.0 0
ACO CONST_02       C4A     C5A     C6A     N1A           0.36   0.0 0
ACO CONST_03       N7A     C5A     C6A     N1A        -179.95   0.0 0
ACO CONST_04       C5A     C6A     N1A     C2A          -0.08   0.0 0
ACO CONST_05       C5A     C4A     N3A     C2A           0.60   0.0 0
ACO CONST_06       N9A     C4A     N3A     C2A         179.50   0.0 0
ACO CONST_07       C6A     N1A     C2A     N3A           0.05   0.0 0
ACO CONST_08       C6A     C5A     C4A     N3A          -0.62   0.0 0
ACO CONST_09       N7A     C5A     C4A     N3A         179.61   0.0 0
ACO CONST_10       C8A     N9A     C4A     N3A        -179.42   0.0 0
ACO CONST_11       C8A     N7A     C5A     C4A          -0.27   0.0 0
ACO CONST_12       N7A     C8A     N9A     C4A           0.27   0.0 0
ACO CONST_13       C8A     N9A     C4A     C5A          -0.42   0.0 0
ACO CONST_14       N9A     C8A     N7A     C5A           0.01   0.0 0
ACO CONST_15       N9A     C4A     C5A     C6A        -179.81   0.0 0
ACO CONST_16       C8A     N7A     C5A     C6A        -179.98   0.0 0
ACO CONST_17       N9A     C4A     C5A     N7A           0.42   0.0 0
ACO CONST_18       C1B     N9A     C4A     N3A           0.88   0.0 0
ACO CONST_19       C1B     N9A     C4A     C5A         179.88   0.0 0
ACO CONST_20       C1B     N9A     C8A     N7A         179.96   0.0 0
ACO CONST_21       N6A     C6A     N1A     C2A        -179.99   0.0 0
ACO CONST_22       N6A     C6A     C5A     C4A        -179.73   0.0 0
ACO CONST_23       N7A     C5A     C6A     N6A          -0.04   0.0 0
ACO CONST_24       H2A     C2A     N3A     C4A         179.71   0.0 0
ACO CONST_25       H8A     C8A     N9A     C4A        -179.68   0.0 0
ACO CONST_26      H61A     N6A     C6A     N1A          -0.06   0.0 0
ACO CONST_27      H62A     N6A     C6A     N1A         179.97   0.0 0
ACO CONST_28       C7P     N8P     C9P     CAP        -179.13   0.0 0
ACO CONST_29       C7P     N8P     C9P     O9P           0.89   0.0 0
ACO CONST_30       C3P     N4P     C5P     C6P        -179.97   0.0 0
ACO CONST_31       C3P     N4P     C5P     O5P           0.03   0.0 0
ACO CONST_32       HN8     N8P     C9P     CAP           0.95   0.0 0
ACO CONST_33       HN4     N4P     C5P     C6P          -0.08   0.0 0
ACO Var_01         O7A     P3B     O3B     C3B          59.99  30.0 3
ACO Var_02         O1A     P1A     O5B     C5B          60.04  30.0 3
ACO Var_03         O4A     P2A     O3A     P1A         -60.01  30.0 3
ACO Var_04         CBP     CCP     O6A     P2A         179.95  30.0 3
ACO Var_05         CDP     CBP     CCP     O6A          60.04  30.0 2
ACO Var_06         C6P     C7P     N8P     C9P         179.99  30.0 3
ACO Var_07         C5P     C6P     C7P     N8P         180.00  30.0 3
ACO Var_08         O5P     C5P     C6P     C7P           0.03  30.0 3
ACO Var_09         C2P     C3P     N4P     C5P         179.95  30.0 3
ACO Var_10         S1P     C2P     C3P     N4P         179.99  30.0 3
ACO Var_11         O       C       S1P     C2P          -0.02  30.0 3
ACO Var_12        H51A     C5B     O5B     P1A         -60.00  30.0 1
ACO Var_13        H131     CDP     CBP     CCP          67.35  30.0 3
ACO Var_14        H141     CEP     CBP     CCP         -60.01  30.0 3
ACO Var_15        HH31     CH3     C       S1P         180.00  30.0 3
#
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
ACO chir_01   C1B     N9A     C2B     O4B   negativ
ACO chir_02   C2B     O2B     C3B     C1B   positiv
ACO chir_03   C3B     O3B     C4B     C2B   positiv
ACO chir_04   C4B     O4B     C3B     C5B   negativ
ACO chir_07   CAP     CBP     OAP     C9P   negativ
#
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
ACO plan-1    S1P 0.020
ACO plan-1      C 0.020
ACO plan-1      O 0.020
ACO plan-1    CH3 0.020
ACO plan-2    N1A 0.020
ACO plan-2    C2A 0.020
ACO plan-2    N3A 0.020
ACO plan-2    C4A 0.020
ACO plan-2    C5A 0.020
ACO plan-2    C6A 0.020
ACO plan-2    N6A 0.020
ACO plan-2    N7A 0.020
ACO plan-2    C8A 0.020
ACO plan-2    N9A 0.020
ACO plan-2    C1B 0.020
ACO plan-2    H2A 0.020
ACO plan-2    H8A 0.020
ACO plan-3    C6P 0.020
ACO plan-3    C5P 0.020
ACO plan-3    O5P 0.020
ACO plan-3    N4P 0.020
ACO plan-3    C3P 0.020
ACO plan-3    HN4 0.020
ACO plan-4    C6A 0.020
ACO plan-4    N6A 0.020
ACO plan-4   H61A 0.020
ACO plan-4   H62A 0.020
ACO plan-5    CAP 0.020
ACO plan-5    C9P 0.020
ACO plan-5    O9P 0.020
ACO plan-5    N8P 0.020
ACO plan-5    C7P 0.020
ACO plan-5    HN8 0.020
